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Turbomole

TURBOMOLE is an ab initio computational chemistry program that implements various quantum chemistry algorithms. It is developed at the group of Prof. Reinhart Ahlrichs at the University of Karlsruhe.

Availability and Compatability

Turbomole is available on both Oakley and Glenn Clusters. The versions currently available at OSC are

VERSION

GLENN

OAKLEY

5.9.0

X

5.9.1

X

5.10.0

X

6.0.0

X

6.2

X

6.3.1

X

X

To use Turbomole's parallel computing capabilities on Glenn, load the parallel module with the "turbomole-parallel" prefix.

Usage

Access

Turbomole is available for use by all OSC users.

Setup

Use module avail to view available modules for a given machine. To load the appropriate Turbomole module, type:module load software-name.
For example: To select Turbomole version 6.3.1 on Oakley, type:module loadturbomole/6.3.1